1-(1,1-difluoroethyl)-3-methylbenzene

• ChemBase ID: 97908
• Molecular Formular: C9H10F2
• Molecular Mass: 156.1725064
• Monoisotopic Mass: 156.07505676
• SMILES: FC(c1cc(ccc1)C)(C)F
• Canonical SMILES: Cc1cccc(c1)C(F)(F)C
• InChI: InChI=1S/C9H10F2/c1-7-4-3-5-8(6-7)9(2,10)11/h3-6H,1-2H3
• InChIKey: OZGRFSODBNNUJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-difluoroethyl)-3-methylbenzene
• IUPAC Traditional name: 1-(1,1-difluoroethyl)-3-methylbenzene
• Synonyms: 1-(1,1-Difluoroethyl)-3-methylbenzene; 3-(1,1-Difluoroethyl)toluene

Database IDs

• PubChem SID: 162105136
• PubChem CID: 45790976

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.123818
• LogD (pH = 7.4): 3.123818
• Log P: 3.123818
• Molar Refractivity: 41.205 cm^3
• Polarizability: 15.175099 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant